def test__vasp_incar_setup(self): my_poscar = pymatgen.io.vaspio.Poscar.from_file("structures/POSCAR_00") my_structure = my_poscar.structure my_poscar.write_file("childdir/POSCAR") kdict=dict() kdict['mast_xc'] = "pw91" kdict['mast_pp_setup']={'Cr':'Cr_pv','Fe':'Fe_sv','Ni':'Ni_pv'} kdict['mast_neb_settings']=dict() kdict['mast_neb_settings']['images']=3 kdict['IBRION'] = '1' kdict['POTIM'] = '0.5' kdict['LCLIMB'] = 'True' kdict['SPRING'] ='-5' myvc = VaspNEBChecker(name="childdir",program_keys=kdict,structure=my_structure) mypot = myvc._vasp_potcar_setup(my_poscar) myvc._vasp_incar_setup(mypot, my_poscar) myvc._vasp_neb_incar_modify() myincar = pymatgen.io.vaspio.Incar.from_file(os.path.join(testdir,"childdir","INCAR")) incar_compare = pymatgen.io.vaspio.Incar.from_file(os.path.join(testdir,"files","INCAR")) self.assertEqual(myincar, incar_compare)